ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C28H24F4N4O5S — CID 57035702

IUPACethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2cccc(CN)c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C28H24F4N4O5S/c1-3-41-27(38)23-24(36(35-25(23)28(30,31)32)18-8-6-7-16(13-18)15-33)26(37)34-21-12-11-17(14-20(21)29)19-9-4-5-10-22(19)42(2,39)40/h4-14H,3,15,33H2,1-2H3,(H,34,37)
InChIKeyGQYUFYQJRHSBGW-UHFFFAOYSA-N
MW604.58 g/mol
LogP4.99
Rot. Bonds8

About ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 57035702) has the molecular formula C28H24F4N4O5S and a molecular weight of 604.58 g/mol. Its IUPAC name is ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID57035702
Molecular FormulaC28H24F4N4O5S
Molecular Weight604.58 g/mol
Exact Mass604.14
IUPAC Nameethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2cccc(CN)c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C28H24F4N4O5S/c1-3-41-27(38)23-24(36(35-25(23)28(30,31)32)18-8-6-7-16(13-18)15-33)26(37)34-21-12-11-17(14-20(21)29)19-9-4-5-10-22(19)42(2,39)40/h4-14H,3,15,33H2,1-2H3,(H,34,37)
InChIKeyGQYUFYQJRHSBGW-UHFFFAOYSA-N
XLogP4.99
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 54425407
ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate
CID 57151473
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361
1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11786644
1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11657837
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11556639
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11650573
2-[4-[1-[3-(aminomethyl)phenyl]-7-fluoro-3-methylindazol-6-yl]phenyl]benzenesulfonamide
CID 11612812
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647
1-[3-(aminomethyl)phenyl]-N-(4-cyclopropyl-2-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164625932

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 57035702) is ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(-c2cccc(CN)c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GQYUFYQJRHSBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5S/c1-3-41-27(38)23-24(36(35-25(23)28(30,31)32)18-8-6-7-16(13-18)15-33)26(37)34-21-12-11-17(14-20(21)29)19-9-4-5-10-22(19)42(2,39)40/h4-14H,3,15,33H2,1-2H3,(H,34,37).
What are the key properties of ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 604.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 57035702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).